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At least 253 records · Page 14

Photogalvanic Effects in Surface States of Topological Insulators under Perpendicular Magnetic Fields

We present a theoretical study of the nonlinear magneto-optical shift conductivity in the surface states of the prototypical topological insulator Bi$_2$Se$_3$ under a perpendicular quantizing magnetic field. By describing the electronic states as Landau levels and using a perturbative approach, we derive the microscopic expression for the shift conductivity $\sigma^{(2);\alpha\beta\gamma}(-\omega,\omega)$, where $\alpha,\beta,\gamma=\pm$ stand for the circular polarization of light and $\omega$ is the light frequency; the spectra are further decomposed into contributions from the interband and intraband optical transitions, for which the selection rules are identified. Considering that the system possesses $C_3$ point group of symmetry, the nonzero components of the conductivity tensor are $\sigma^{(2);-++}=[\sigma^{(2);+--}]^\ast$. Therefore, a pure circularly polarized light generates zero shift current. In the clean limit, the conductivities are nonzero only for discrete photon energies because of the discrete Landau levels and energy conservation, and they become Lorentzian lineshapes with the inclusion of damping, which relaxes the condition of energy conservation. The dependence of the spectra on the damping parameters, the magnetic fields, and the chemical potentials is investigated in detail. Our results reveal that the shift current is highly tunable by the chemical potential and the magnetic field. Furthermore, these results underscore the potential of topological insulators for tunable, strong nonlinear magneto-optical applications.

Landau level↗

Non-invertible global symmetries and completeness of the spectrum

It is widely believed that consistent theories of quantum gravity satisfy two basic kinematic constraints: they are free from any global symmetry, and they contain a complete spectrum of gauge charges. For compact, abelian gauge groups, completeness follows from the absence of a 1-form global symmetry. However, this correspondence breaks down for more general gauge groups, where the breaking of the 1-form symmetry is insufficient to guarantee a complete spectrum. We show that the correspondence may be restored by broadening our notion of symmetry to include non-invertible topological operators, and prove that their absence is sufficient to guarantee a complete spectrum for any compact, possibly disconnected gauge group. In addition, we prove an analogous statement regarding the completeness of twist vortices: codimension-2 objects defined by a discrete holonomy around their worldvolume, such as cosmic strings in four dimensions. We discuss how this correspondence is modified in various, more general contexts, including non-compact gauge groups, Higgsing of gauge theories, and the addition of Chern-Simons terms. Finally, we discuss the implications of our results for the Swampland program, as well as the phenomenological implications of the existence of twist strings.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Codimension-2 defects and higher symmetries in (3+1)D topological phases

(3+1)D topological phases of matter can host a broad class of non-trivial topological defects of codimension-1, 2, and 3, of which the well-known point charges and flux loops are special cases. The complete algebraic structure of these defects defines a higher category, and can be viewed as an emergent higher symmetry. This plays a crucial role both in the classification of phases of matter and the possible fault-tolerant logical operations in topological quantum error-correcting codes. In this paper, we study several examples of such higher codimension defects from distinct perspectives. We mainly study a class of invertible codimension-2 topological defects, which we refer to as twist strings. We provide a number of general constructions for twist strings, in terms of gauging lower dimensional invertible phases, layer constructions, and condensation defects. We study some special examples in the context of \mathbb{Z}_2 ℤ 2 gauge theory with fermionic charges, in \mathbb{Z}_2 \times \mathbb{Z}_2 ℤ 2 × ℤ 2 gauge theory with bosonic charges, and also in non-Abelian discrete gauge theories based on dihedral ( D_n D n ) and alternating ( A_6 A 6 ) groups. The intersection between twist strings and Abelian flux loops sources Abelian point charges, which defines an H^4 H 4 cohomology class that characterizes part of an underlying 3-group symmetry of the topological order. The equations involving background gauge fields for the 3-group symmetry have been explicitly written down for various cases. We also study examples of twist strings interacting with non-Abelian flux loops (defining part of a non-invertible higher symmetry), examples of non-invertible codimension-2 defects, and examples of the interplay of codimension-2 defects with codimension-1 defects. We also find an example of geometric, not fully topological, twist strings in (3+1)D A_6 A 6 gauge theory.

Barkeshli, Maissam↗

The role of rotation-vibration coupling in symmetric and asymmetric isotopomers of ozone

A theoretical framework and a computer code (SpectrumSDT) are developed for accurate calculations of coupled rotational–vibrational states in triatomic molecules using hyper-spherical coordinates and taking into account the Coriolis coupling effect. Concise final formulas are derived for the construction of the Hamiltonian matrix using an efficient combination of the variational basis representation and discrete variable representation methods with locally optimized basis sets and grids. First, the new code is tested by comparing its results with those of the APH3D program of Kendrick et al. [Kendrick, Pack, Walker, and Hayes, J. Chem. Phys. 110, 6673 (1999)]. Then, accurate calculations of the rovibrational spectra are carried out for doubly substituted symmetric ( 18 O 16 O 18 O) and asymmetric ( 18 O 18 O 16 O) ozone isotopomers for the total angular momentum up to J = 5. Together with similar data recently reported for the singly substituted symmetric ( 16 O 18 O 16 O) and asymmetric ( 16 O 16 O 18 O) ozone isotopomers, these calculations quantify the role of the Coriolis coupling effect in the large mass-independent isotopic enrichment of ozone, observed in both laboratory experiments and the atmosphere of the Earth. It is found that the Coriolis effect in ozone is relatively small, as evidenced by deviations of its rotational constants from the symmetric-top-rotor behavior, magnitudes of parity splittings (Λ-doubling), and ratios of rovibrational partition functions for asymmetric vs symmetric ozone molecules. It is concluded that all of these characteristics are influenced by the isotopic masses as much as they are influenced by the overall symmetry of the molecule. It is therefore unlikely that the Coriolis coupling effect could be responsible for symmetry-driven mass-independent fractionation of oxygen isotopes in ozone.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

High temperature transport properties of air

A general computer code was developed to allow calculation of atom-atom and ion-atom transport collision integrals from accurate potential energy curves described by a set of discrete data points for a broad range of scattering conditions. This code is based upon semiclassical approximations that properly account for quantum mechanical behavior such as tunneling effects near a barrier maximum, resonance charge exchange, and nuclear symmetry effects. Transport collision integrals were determined for N-N, O-O, N(+)-N, and O(+)-O interactions from complete sets of accurate potential functions derived from combined experimental and ab initio structure calculations. For the O-O case, this includes results for excited states. The calculated values of the N(+)-N and O(+)-O resonance charge exchange cross section Q(ex) agree well with measurements from beam experiment that are available at high energies where the diffusion cross section Q(d) satisfies Q(d) approximately equal to 2Q(ex).

Levin, E.↗

CLPNets: Coupled Lie–Poisson neural networks for multi-part Hamiltonian systems with symmetries

To accurately compute data-based prediction of Hamiltonian systems, it is essential to utilize methods that preserve the structure of the equations over time. We consider a particularly challenging case of systems with interacting parts that do not reduce to pure momentum evolution. Such systems are essential in scientific computations, such as discretization of a continuum elastic rod, which can be viewed as the group of rotations and translations $SE(3)$. The evolution involves not only the momenta but also the relative positions and orientations of the particles. The presence of Lie group-valued elements, such as relative positions and orientations, poses a problem for applying previously derived methods for data-based computing. We develop a novel method of data-based computation and complete phase space learning of such systems. We follow the original framework of SympNets (Jin et al., 2020) and LPNets (Eldred et al., 2024), building the neural network from phase space mappings that preserve the Lie–Poisson structure. We derive a novel system of mappings that are built into neural networks describing the evolution of such systems. We call such networks Coupled Lie–Poisson Neural Networks, or CLPNets. We consider increasingly complex examples for the applications of CLPNets, starting with the rotation of two rigid bodies about a common axis, progressing to the free rotation of two rigid bodies, and finally to the evolution of two connected and interacting $SE(3)$ components, describing the discretization of an elastic rod into two elements. Our method preserves all Casimir invariants to machine precision, preserves energy to high accuracy, and shows good resistance to the curse of dimensionality, requiring only a few thousand data points for all cases studied (three to eighteen dimensions). Additionally, the method is highly economical in memory requirements, requiring only about 200 parameters for the most complex case considered.

Data-based modeling↗

Two-atom-thin topological crystalline insulators lacking out of plane inversion symmetry

A two-dimensional topological crystalline insulator (TCI) with a single unit cell (u.c.) thickness is demonstrated here. To that end, one first shows that tetragonal (C 4 in-plane) symmetry is not a necessary condition for the creation of zero-energy metallic surface states on TCI slabs of finite-thicknesses, because zero-energy states persist even as all the in-plane rotational symmetries—furnishing topological protection—are completely removed. In other words, zero-energy levels on the model are not due to (nor are they protected by) topology. Furthermore, effective two-fold energy degeneracies taking place at few discrete k-points away from zero energy in the bulk Hamiltonian—that are topologically protected—persist at the u.c. thickness limit. Here, the chiral nature of the bulk TCI Hamiltonian permits creating a $2\times 2$ square Hamiltonian, whose topological properties remarkably hold invariant at both the bulk and at the single u.c. thickness limits. The identical topological characterization for bulk and u.c.-thick phases is further guaranteed by a calculation involving Pfaffians. This way, a two-atom-thick TCI is deployed hereby, in a demonstration of a topological phase that holds both in the bulk, and in two dimensions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Modeling Optical Properties of Mineral Aerosol Particles by Using Nonsymmetric Hexahedra

We explore the use of nonsymmetric geometries to simulate the single-scattering properties of airborne dust particles with complicated morphologies. Specifically, the shapes of irregular dust particles are assumed to be nonsymmetric hexahedra defined by using the Monte Carlo method. A combination of the discrete dipole approximation method and an improved geometric optics method is employed to compute the single-scattering properties of dust particles for size parameters ranging from 0.5 to 3000. The primary optical effect of eliminating the geometric symmetry of regular hexahedra is to smooth the scattering features in the phase function and to decrease the backscatter. The optical properties of the nonsymmetric hexahedra are used to mimic the laboratory measurements. It is demonstrated that a relatively close agreement can be achieved by using only one shape of nonsymmetric hexahedra. The agreement between the theoretical results and their measurement counterparts can be further improved by using a mixture of nonsymmetric hexahedra. It is also shown that the hexahedron model is much more appropriate than the "equivalent sphere" model for simulating the optical properties of dust particles, particularly, in the case of the elements of the phase matrix that associated with the polarization state of scattered light.

Bi, Lei↗

Path planning for assembly of strut-based structures

A path planning method with collision avoidance for a general single chain nonredundant or redundant robot is proposed. Joint range boundary overruns are also avoided. The result is a sequence of joint vectors which are passed to a trajectory planner. A potential field algorithm in joint space computes incremental joint vectors delta-q = delta-q(sub a) + delta-q(sub c) + delta-q(sub r). Adding delta-q to the robot's current joint vector leads to the next step in the path. Delta-q(sub a) is obtained by computing the minimum norm solution of the underdetermined linear system J delta-q(sub a) = x(sub a) where x(sub a) is a translational and rotational force vector that attracts the robot to its goal position and orientation. J is the manipulator Jacobian. Delta-q(sub c) is a collision avoidance term encompassing collisions between the robot (links and payload) and obstacles in the environment as well as collisions among links and payload of the robot themselves. It is obtained in joint space directly. Delta-q(sub r) is a function of the current joint vector and avoids joint range overruns. A higher level discrete search over candidate safe positions is used to provide alternatives in case the potential field algorithm encounters a local minimum and thus fails to reach the goal. The best first search algorithm A* is used for graph search. Symmetry properties of the payload and equivalent rotations are exploited to further enlarge the number of alternatives passed to the potential field algorithm.

Muenger, Rolf↗

CASM — A software package for first-principles based study of multicomponent crystalline solids

CASM is a software package that enables first-principles based studies of crystalline materials. It has been designed to treat coupled chemical, mechanical, vibrational, and magnetic degrees of freedom to determine ground state and finite temperature properties of crystals. The symmetry of the underlying parent crystal structure is used to enumerate perturbations of the parent crystal structure and generate derivative structures which can be input to first-principles calculations in order to explore the ground state energy landscape. CASM algorithmically constructs cluster expansions that fully couple discrete and continuous degrees of freedom, and generates highly efficient code to evaluate the cluster expansion basis functions. Widely used machine learning methods are integrated for fitting expansion coefficients to first-principle calculations. The fully parameterized cluster expansions can be combined with (kinetic) Monte Carlo methods to calculate finite temperature thermodynamic and kinetic properties. CASM Alloy Manager identifies distinct parent crystal structures in an alloy system, creating individual projects for each, and integrating the results. The integrated infrastructure facilitates the linkage between first-principles statistical mechanics predictions with higher length scale computational methods, such as phase field simulations. In conclusion, CASM projects are designed to be easy to share in repositories, to re-use, and to extend to include additional chemical species or types of degrees of freedom.

36 MATERIALS SCIENCE↗

(2, 2) Scattering and the celestial torus

Analytic continuation from Minkowski space to (2, 2) split signature spacetime has proven to be a powerful tool for the study of scattering amplitudes. Here we show that, under this continuation, null infinity becomes the product of a null interval with a celestial torus (replacing the celestial sphere) and has only one connected component. Spacelike and timelike infinity are time-periodic quotients of AdS 3 . These three components of infinity combine to an S 3 represented as a toric fibration over the interval. Privileged scattering states of scalars organize into SL(2, $\mathbb{R}$) L ×SL(2, $\mathbb{R}$) R conformal primary wave functions and their descendants with real integral or half-integral conformal weights, giving the normally continuous scattering problem a discrete character.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Modelling and simulation of brinicle formation

Below the Arctic sea ice, under the right conditions, a flux of icy brine flows down into the sea. The icy brine has a much lower fusion point and is denser than normal seawater. As a result, it sinks while freezing everything around it, forming an ice channel called a brinicle (also known as ice stalactite). In this paper, we develop a mathematical model for this phenomenon, assuming cylindrical symmetry. The fluid is considered to be viscous and quasi-stationary. The heat and salt transport are weakly coupled to the fluid motion and are modelled with the corresponding conservation equations, accounting for diffusive and convective effects. Finite-element discretization is employed to solve the coupled system of partial differential equations. We find that the model can capture the general behaviour of the physical system and generate brinicle-like structures while also recovering dendrite composition, which is a physically expected feature aligned with previous experimental results. This represents, to our knowledge, the first complete model proposed that captures the global structure of the physical phenomenon even though it has some discrepancies, such as brine accumulation.

97 MATHEMATICS AND COMPUTING↗

Supersymmetric lattice theories on curved space

We show how to construct Hamiltonian lattice theories with one exact supersymmetry on arbitrary triangulations of curved space in any number of dimensions. Both bosons and fermions satisfy discrete Kähler-Dirac equations. The quantization of the fermions proceeds by imposing conventional anticommutation relations while the bosons require a modification of the usual canonical commutator. On regular lattices we construct parity, time reversal and translation-by-one (shift) symmetries. We argue that the latter are generically noninvertible symmetries. We also show how to couple these degrees of freedom to background gauge fields which leads to a theory with enhanced supersymmetry.

Anomalies↗

Application of two-component phase Doppler interferometry to the measurement of particle size, mass flux, and velocities in two-phase flows

Two-component phase Doppler interferometry is described, along with its application for the spatially-resolved measurements of particle size, velocity, and mass flux as well as continuous phase velocity. This technique measures single particle events at a point in the flow; droplet size is deduced from the spatial phase shift of the Doppler signal. Particle size influence and discrimination of continuous and discrete phases are among issues covered. Applications are presented for four cases: an example of the discrimination of two sizes of glass beads in a jet flow; a demonstration of the discrimination of phases in a spray field; an assessment of atomizer symmetry with respect to fuel distribution; and a characterization of a droplet field in a reacting spray. It is noted that the above technique is especially powerful in delineating droplet interactions in the swirling, complex flows typical of realistic systems.

Mcdonell, V. G.↗

The influence of Holliday junction sequence and dynamics on DNA crystal self-assembly

The programmable synthesis of rationally engineered crystal architectures for the precise arrangement of molecular species is a foundational goal in nanotechnology, and DNA has become one of the most prominent molecules for the construction of these materials. In particular, branched DNA junctions have been used as the central building block for the assembly of 3D lattices. Here, crystallography is used to probe the effect of all 36 immobile Holliday junction sequences on self-assembling DNA crystals. Contrary to the established paradigm in the field, most junctions yield crystals, with some enhancing the resolution or resulting in unique crystal symmetries. Unexpectedly, even the sequence adjacent to the junction has a significant effect on the crystal assemblies. Six of the immobile junction sequences are completely resistant to crystallization and thus deemed “fatal,” and molecular dynamics simulations reveal that these junctions invariably lack two discrete ion binding sites that are pivotal for crystal formation. The structures and dynamics detailed here could be used to inform future designs of both crystals and DNA nanostructures more broadly, and have potential implications for the molecular engineering of applied nanoelectronics, nanophotonics, and catalysis within the crystalline context.

59 BASIC BIOLOGICAL SCIENCES↗

Finite difference operators on unstructured triangular meshes

A new form of the Laplace operator is derived which is shown to be second-order accurate when calculated at mesh triangle nodes if the cells corresponding to the nodes have a high degree of symmetry. It is demonstrated that the Laplace operator directly derived from Stokes' integral theorem is only zeroth-order accurate on these same cells. The construction of gradient and Laplace operators on unstructured triangular grids are discussed from the variational point of view. Two discrete representations of the Laplacian are compared to each other, and conclusions are drawn regarding their accuracy on a pointwise basis. Finally, geometric relations valid on arbitrary polygons are given for completeness in an appendix.

Erlebacher, G.↗

Constructing protein polyhedra via orthogonal chemical interactions

Many proteins exist naturally as symmetrical homooligomers or homopolymers. The emergent structural and functional properties of such protein assemblies have inspired extensive efforts in biomolecular design2–5. As synthesized by ribosomes, proteins are inherently asymmetric. Therefore, they must acquire multiple surface patches that selectively associate to generate the different symmetry elements needed to form higher-order architectures—a daunting task for protein design. Here we address this problem using an inorganic chemical approach, whereby multiple modes of protein–protein interactions and symmetry are simultaneously achieved by selective, ‘one-pot’ coordination of soft and hard metal ions. We show that a monomeric protein (protomer) appropriately modified with biologically inspired hydroxamate groups and zinc-binding motifs assembles through concurrent Fe 3+ and Zn 2+ coordination into discrete dodecameric and hexameric cages. Our cages closely resemble natural polyhedral protein architectures and are, to our knowledge, unique among designed systems in that they possess tightly packed shells devoid of large apertures. At the same time, they can assemble and disassemble in response to diverse stimuli, owing to their heterobimetallic construction on minimal interprotein-bonding footprints. With stoichiometries ranging from [2 Fe:9 Zn:6 protomers] to [8 Fe:21 Zn:12 protomers], these protein cages represent some of the compositionally most complex protein assemblies—or inorganic coordination complexes—obtained by design.

36 MATERIALS SCIENCE↗

Advancing the physics basis for quasi-helically symmetric stellarators

A new optimized quasi-helically symmetric configuration is described that has the desirable properties of improved energetic particle confinement, reduced turbulent transport by three-dimensional shaping and non-resonant divertor capabilities. The configuration presented in this paper is explicitly optimized for quasi-helical symmetry, energetic particle confinement, neoclassical confinement and stability near the axis. Post optimization, the configuration was evaluated for its performance with regard to energetic particle transport, ideal magnetohydrodynamic stability at various values of plasma pressure and ion temperature gradient instability induced turbulent transport. The effects of discrete coils on various confinement figures of merit, including energetic particle confinement, are determined by generating single-filament coils for the configuration. Preliminary divertor analysis shows that coils can be created that do not interfere with expansion of the vessel volume near the regions of outgoing heat flux, thus demonstrating the possibility of operating a non-resonant divertor.

Physics↗